FMO DATABASE

FMODB ID: JLYL9

Calculation Name: 1VRD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VRD

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X168

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4562476.946712
FMO2-HF: Nuclear repulsion	4442427.654748
FMO2-HF: Total energy	-120049.291963
FMO2-MP2: Total energy	-120397.987258

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.57	-0.813	0.241	-1.334	-1.665	-0.007

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLU	-1	-0.895	-0.946	2.861	-4.692	-1.977	0.242	-1.330	-1.628	-0.007
4	A	4	ALA	0	-0.044	-0.031	5.300	0.429	0.471	-0.001	-0.004	-0.037	0.000
5	A	5	LEU	0	0.020	0.009	7.794	0.100	0.100	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.037	-0.043	11.273	0.082	0.082	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.040	-0.005	14.123	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.889	-0.956	17.329	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.818	-0.879	12.719	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.046	-0.010	15.596	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.042	-0.033	18.135	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.012	-0.001	21.621	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.025	-0.004	23.724	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.029	-0.008	26.177	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.005	-0.001	28.258	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.065	-0.035	31.741	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.024	-0.004	35.167	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.907	-0.944	37.126	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.052	-0.021	37.032	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.041	0.019	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.066	0.024	37.052	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.878	0.929	38.421	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.877	-0.940	40.979	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.057	0.012	35.784	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.904	0.942	37.378	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.006	-0.012	34.325	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.864	-0.923	34.572	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.086	-0.085	30.575	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.777	0.881	29.318	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.008	30.801	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.001	-0.029	30.356	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.920	0.929	31.320	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.012	0.002	33.394	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.016	0.021	35.526	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.913	0.961	35.219	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.048	-0.016	32.275	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.050	-0.063	36.631	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.008	0.003	34.940	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.015	-0.001	29.850	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.046	-0.018	29.929	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.035	0.017	29.458	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.001	-0.013	30.084	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.016	-0.007	28.439	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.069	0.054	29.718	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.053	-0.036	28.450	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.771	-0.898	31.661	0.047	0.047	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.012	-0.004	31.780	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.072	-0.039	30.975	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.038	0.004	33.469	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.817	-0.893	36.146	0.036	0.036	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.013	-0.002	39.584	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.036	-0.013	42.458	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.049	0.026	35.722	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.010	-0.003	38.369	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.923	0.954	39.358	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.015	0.000	41.037	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.039	0.020	34.268	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.033	0.030	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.862	0.937	40.417	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.887	-0.953	39.283	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.012	0.014	39.468	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.010	-0.001	35.704	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.011	-0.001	33.811	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.044	0.022	34.234	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.034	-0.009	31.354	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.015	-0.016	34.158	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.005	-0.004	33.783	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.942	0.960	29.777	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.085	-0.018	32.714	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.003	-0.005	36.366	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.071	0.047	39.554	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.048	0.010	40.596	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.853	-0.920	42.241	0.032	0.032	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.805	-0.883	43.474	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.001	-0.018	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.036	0.028	41.645	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.879	0.926	44.025	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.026	-0.038	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.075	0.033	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.010	-0.003	43.139	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.081	-0.041	46.004	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.059	-0.019	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.747	0.875	43.337	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.896	0.947	46.730	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.036	0.000	47.669	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	197	ILE	0	0.037	0.004	55.935	0.000	0.000	0.000	0.000	0.000	0.000
87	A	198	MET	0	0.071	0.030	55.371	0.000	0.000	0.000	0.000	0.000	0.000
88	A	199	SER	0	-0.005	-0.001	51.876	0.000	0.000	0.000	0.000	0.000	0.000
89	A	200	VAL	0	-0.044	-0.003	50.611	0.001	0.001	0.000	0.000	0.000	0.000
90	A	201	ILE	0	0.012	0.002	50.477	0.000	0.000	0.000	0.000	0.000	0.000
91	A	202	GLU	-1	-0.898	-0.956	50.843	0.010	0.010	0.000	0.000	0.000	0.000
92	A	203	HIS	0	-0.135	-0.076	46.006	0.000	0.000	0.000	0.000	0.000	0.000
93	A	204	PRO	0	0.026	0.013	46.526	0.001	0.001	0.000	0.000	0.000	0.000
94	A	205	ASN	0	0.001	-0.005	41.601	0.000	0.000	0.000	0.000	0.000	0.000
95	A	206	ALA	0	0.007	0.033	41.939	0.002	0.002	0.000	0.000	0.000	0.000
96	A	207	ALA	0	-0.028	-0.006	39.517	0.000	0.000	0.000	0.000	0.000	0.000
97	A	208	ARG	1	0.826	0.876	41.500	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	209	ASP	-1	-0.663	-0.834	43.148	0.029	0.029	0.000	0.000	0.000	0.000
99	A	210	GLU	-1	-0.832	-0.923	44.275	0.028	0.028	0.000	0.000	0.000	0.000
100	A	211	LYS	1	0.814	0.908	46.763	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	212	GLY	0	0.022	0.026	47.964	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	213	ARG	1	0.817	0.919	46.510	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	214	LEU	0	-0.035	0.000	43.477	0.000	0.000	0.000	0.000	0.000	0.000
104	A	215	LEU	0	0.020	0.028	38.474	0.001	0.001	0.000	0.000	0.000	0.000
105	A	216	VAL	0	-0.076	-0.052	38.768	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	217	GLY	0	0.065	0.026	35.635	0.001	0.001	0.000	0.000	0.000	0.000
107	A	218	ALA	0	-0.038	-0.011	35.882	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	219	ALA	0	-0.007	0.006	31.742	0.002	0.002	0.000	0.000	0.000	0.000
109	A	220	VAL	0	0.036	0.024	32.370	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	221	GLY	0	-0.003	-0.007	30.235	0.005	0.005	0.000	0.000	0.000	0.000
111	A	222	THR	0	0.039	0.006	28.017	0.002	0.002	0.000	0.000	0.000	0.000
112	A	223	SER	0	-0.094	-0.059	31.275	0.001	0.001	0.000	0.000	0.000	0.000
113	A	224	PRO	0	0.057	0.011	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	225	GLU	-1	-0.779	-0.836	36.614	0.056	0.056	0.000	0.000	0.000	0.000
115	A	226	THR	0	-0.039	-0.024	33.993	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	227	MET	0	0.065	0.011	35.332	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	228	GLU	-1	-0.811	-0.889	39.429	0.039	0.039	0.000	0.000	0.000	0.000
118	A	229	ARG	1	0.751	0.840	36.794	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	230	VAL	0	0.029	0.014	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	231	GLU	-1	-0.868	-0.917	39.596	0.036	0.036	0.000	0.000	0.000	0.000
121	A	232	LYS	1	0.803	0.873	43.320	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	233	LEU	0	-0.047	-0.019	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	234	VAL	0	0.029	0.012	41.085	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	235	LYS	1	0.851	0.931	43.344	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	236	ALA	0	-0.063	-0.016	44.450	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	237	GLY	0	-0.056	-0.031	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	238	VAL	0	-0.048	-0.023	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	239	ASP	-1	-0.751	-0.863	39.087	0.035	0.035	0.000	0.000	0.000	0.000
129	A	240	VAL	0	-0.012	-0.010	33.469	0.001	0.001	0.000	0.000	0.000	0.000
130	A	241	ILE	0	0.036	0.021	33.349	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	242	VAL	0	-0.016	-0.020	28.739	0.003	0.003	0.000	0.000	0.000	0.000
132	A	243	ILE	0	0.006	0.002	27.924	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	244	ASP	-1	-0.901	-0.950	27.268	0.086	0.086	0.000	0.000	0.000	0.000
134	A	245	THR	0	-0.040	-0.030	24.212	0.003	0.003	0.000	0.000	0.000	0.000
135	A	246	ALA	0	0.000	-0.003	20.670	0.002	0.002	0.000	0.000	0.000	0.000
136	A	247	HIS	0	-0.028	-0.024	16.891	0.013	0.013	0.000	0.000	0.000	0.000
137	A	248	GLY	0	0.067	0.029	20.463	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	249	HIS	0	0.011	0.018	16.345	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	250	SER	0	-0.046	-0.032	19.637	0.008	0.008	0.000	0.000	0.000	0.000
140	A	251	ARG	1	0.972	0.986	22.309	-0.108	-0.108	0.000	0.000	0.000	0.000
141	A	252	ARG	1	1.002	1.003	22.168	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	253	VAL	0	-0.017	0.022	24.678	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	254	ILE	0	0.037	0.013	23.119	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	255	GLU	-1	-0.829	-0.926	27.205	0.085	0.085	0.000	0.000	0.000	0.000
145	A	256	THR	0	-0.044	-0.029	30.065	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	257	LEU	0	-0.058	-0.030	27.810	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	258	GLU	-1	-0.898	-0.959	30.366	0.088	0.088	0.000	0.000	0.000	0.000
148	A	259	MET	0	-0.030	0.001	32.990	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	260	ILE	0	-0.004	-0.013	33.184	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	261	LYS	1	0.846	0.930	33.793	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	262	ALA	0	-0.032	-0.008	36.202	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	263	ASP	-1	-0.918	-0.949	38.681	0.049	0.049	0.000	0.000	0.000	0.000
153	A	264	TYR	0	-0.071	-0.059	39.215	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	265	PRO	0	0.029	0.020	38.739	0.002	0.002	0.000	0.000	0.000	0.000
155	A	266	ASP	-1	-0.933	-0.971	38.774	0.044	0.044	0.000	0.000	0.000	0.000
156	A	267	LEU	0	-0.078	-0.034	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	268	PRO	0	-0.037	-0.017	35.428	0.004	0.004	0.000	0.000	0.000	0.000
158	A	269	VAL	0	0.012	0.000	30.841	0.000	0.000	0.000	0.000	0.000	0.000
159	A	270	VAL	0	-0.016	-0.003	27.517	0.003	0.003	0.000	0.000	0.000	0.000
160	A	271	ALA	0	0.023	0.023	26.364	0.000	0.000	0.000	0.000	0.000	0.000
161	A	272	GLY	0	0.016	0.023	22.947	0.002	0.002	0.000	0.000	0.000	0.000
162	A	273	ASN	0	-0.050	-0.011	20.064	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	274	VAL	0	0.011	-0.009	17.940	0.016	0.016	0.000	0.000	0.000	0.000
164	A	275	ALA	0	-0.004	-0.015	13.665	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	276	THR	0	0.058	0.034	11.948	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	277	PRO	0	0.115	0.044	13.073	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	278	GLU	-1	-0.863	-0.941	13.453	0.341	0.341	0.000	0.000	0.000	0.000
168	A	279	GLY	0	-0.014	-0.004	16.741	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	280	THR	0	-0.025	-0.025	18.419	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	281	GLU	-1	-0.856	-0.936	20.009	0.155	0.155	0.000	0.000	0.000	0.000
171	A	282	ALA	0	-0.037	-0.020	21.180	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	283	LEU	0	0.006	-0.002	22.574	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	284	ILE	0	-0.009	0.001	23.888	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	285	LYS	1	0.832	0.911	23.502	-0.150	-0.150	0.000	0.000	0.000	0.000
175	A	286	ALA	0	0.010	0.026	27.383	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	287	GLY	0	0.012	0.006	29.158	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	288	ALA	0	-0.041	-0.007	27.321	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	289	ASP	-1	-0.789	-0.883	29.331	0.060	0.060	0.000	0.000	0.000	0.000
179	A	290	ALA	0	0.044	0.001	27.947	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	291	VAL	0	-0.017	0.002	21.838	0.005	0.005	0.000	0.000	0.000	0.000
181	A	292	LYS	1	0.805	0.885	23.536	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	293	VAL	0	0.034	-0.004	17.296	0.013	0.013	0.000	0.000	0.000	0.000
183	A	294	GLY	0	0.033	0.025	17.535	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	295	VAL	0	0.004	0.011	15.092	0.001	0.001	0.000	0.000	0.000	0.000
185	A	296	GLY	0	0.042	0.019	14.499	0.027	0.027	0.000	0.000	0.000	0.000
186	A	297	PRO	0	-0.009	0.045	14.631	0.019	0.019	0.000	0.000	0.000	0.000
187	A	298	GLY	0	0.046	0.004	16.462	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	299	SER	0	-0.023	-0.024	15.000	0.024	0.024	0.000	0.000	0.000	0.000
189	A	300	ILE	0	0.052	0.013	15.610	0.031	0.031	0.000	0.000	0.000	0.000
190	A	301	CYS	0	-0.073	-0.001	16.820	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	302	THR	0	0.082	0.016	18.030	0.016	0.016	0.000	0.000	0.000	0.000
192	A	303	THR	0	0.009	0.003	15.490	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	304	ARG	1	0.900	0.934	12.358	-0.271	-0.271	0.000	0.000	0.000	0.000
194	A	305	VAL	0	-0.020	0.002	13.885	0.036	0.036	0.000	0.000	0.000	0.000
195	A	306	VAL	0	-0.034	-0.010	16.135	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	307	ALA	0	-0.022	-0.014	15.767	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	308	GLY	0	0.024	0.027	11.759	0.011	0.011	0.000	0.000	0.000	0.000
198	A	309	VAL	0	-0.032	-0.012	10.452	0.136	0.136	0.000	0.000	0.000	0.000
199	A	310	GLY	0	-0.012	-0.040	11.036	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	311	VAL	0	-0.031	0.001	9.325	0.111	0.111	0.000	0.000	0.000	0.000
201	A	312	PRO	0	-0.081	-0.025	8.843	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	313	GLN	0	0.093	0.005	11.803	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	314	LEU	0	-0.011	0.019	14.364	0.004	0.004	0.000	0.000	0.000	0.000
204	A	315	THR	0	0.040	0.017	9.279	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	316	ALA	0	0.029	0.028	12.587	0.027	0.027	0.000	0.000	0.000	0.000
206	A	317	VAL	0	-0.023	-0.021	13.958	0.014	0.014	0.000	0.000	0.000	0.000
207	A	318	MET	0	-0.013	0.013	14.014	0.006	0.006	0.000	0.000	0.000	0.000
208	A	319	GLU	-1	-0.812	-0.883	10.841	0.124	0.124	0.000	0.000	0.000	0.000
209	A	320	CYS	0	-0.051	-0.009	15.471	0.023	0.023	0.000	0.000	0.000	0.000
210	A	321	SER	0	-0.004	-0.015	17.913	0.000	0.000	0.000	0.000	0.000	0.000
211	A	322	GLU	-1	-0.975	-0.980	16.863	0.110	0.110	0.000	0.000	0.000	0.000
212	A	323	VAL	0	0.009	0.012	17.958	0.001	0.001	0.000	0.000	0.000	0.000
213	A	324	ALA	0	0.052	0.008	20.702	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	325	ARG	1	0.957	0.983	20.885	-0.057	-0.057	0.000	0.000	0.000	0.000
215	A	326	LYS	1	0.803	0.917	21.620	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	327	TYR	0	-0.028	-0.018	23.592	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	328	ASP	-1	-0.897	-0.942	28.025	0.048	0.048	0.000	0.000	0.000	0.000
218	A	329	VAL	0	-0.050	-0.013	26.769	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	330	PRO	0	-0.008	0.021	26.422	0.002	0.002	0.000	0.000	0.000	0.000
220	A	331	ILE	0	0.034	0.023	21.019	0.006	0.006	0.000	0.000	0.000	0.000
221	A	332	ILE	0	-0.013	-0.008	24.294	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	333	ALA	0	0.010	0.002	21.197	0.009	0.009	0.000	0.000	0.000	0.000
223	A	334	ASP	-1	-0.800	-0.897	21.347	0.077	0.077	0.000	0.000	0.000	0.000
224	A	335	GLY	0	0.039	0.012	20.698	0.013	0.013	0.000	0.000	0.000	0.000
225	A	336	GLY	0	-0.038	-0.035	19.604	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	337	ILE	0	-0.008	0.004	20.642	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	338	ARG	1	0.820	0.901	21.445	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	339	TYR	0	0.000	-0.009	24.900	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	340	SER	0	0.077	0.046	26.481	0.001	0.001	0.000	0.000	0.000	0.000
230	A	341	GLY	0	-0.018	-0.010	26.359	0.000	0.000	0.000	0.000	0.000	0.000
231	A	342	ASP	-1	-0.776	-0.891	22.466	0.001	0.001	0.000	0.000	0.000	0.000
232	A	343	ILE	0	0.020	0.015	23.179	0.002	0.002	0.000	0.000	0.000	0.000
233	A	344	VAL	0	0.009	0.016	25.503	0.002	0.002	0.000	0.000	0.000	0.000
234	A	345	LYS	1	0.891	0.957	20.401	0.043	0.043	0.000	0.000	0.000	0.000
235	A	346	ALA	0	0.016	0.005	20.918	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	347	LEU	0	-0.026	-0.013	21.986	0.005	0.005	0.000	0.000	0.000	0.000
237	A	348	ALA	0	0.017	0.007	23.197	0.003	0.003	0.000	0.000	0.000	0.000
238	A	349	ALA	0	-0.043	-0.022	18.516	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	350	GLY	0	0.001	-0.005	19.964	0.007	0.007	0.000	0.000	0.000	0.000
240	A	351	ALA	0	-0.031	-0.006	22.301	0.008	0.008	0.000	0.000	0.000	0.000
241	A	352	GLU	-1	-0.795	-0.880	23.743	0.039	0.039	0.000	0.000	0.000	0.000
242	A	353	SER	0	-0.008	0.013	26.498	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	354	VAL	0	0.014	0.009	24.647	0.003	0.003	0.000	0.000	0.000	0.000
244	A	355	MET	0	-0.017	0.014	25.349	0.000	0.000	0.000	0.000	0.000	0.000
245	A	356	VAL	0	-0.040	-0.023	25.633	0.002	0.002	0.000	0.000	0.000	0.000
246	A	357	GLY	0	0.084	0.018	27.383	0.000	0.000	0.000	0.000	0.000	0.000
247	A	358	SER	0	-0.002	-0.010	26.524	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	359	ILE	0	0.027	0.008	27.867	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	360	PHE	0	0.044	0.009	30.711	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	361	ALA	0	0.030	0.028	32.124	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	362	GLY	0	-0.029	-0.030	33.966	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	363	THR	0	-0.019	-0.005	36.198	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	364	GLU	-1	-0.952	-0.977	38.652	0.018	0.018	0.000	0.000	0.000	0.000
254	A	365	GLU	-1	-0.801	-0.913	40.545	0.020	0.020	0.000	0.000	0.000	0.000
255	A	366	ALA	0	-0.034	0.003	36.955	0.002	0.002	0.000	0.000	0.000	0.000
256	A	367	PRO	0	-0.049	-0.028	37.250	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	368	GLY	0	-0.025	0.003	39.342	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	369	GLU	-1	-0.904	-0.943	40.916	0.018	0.018	0.000	0.000	0.000	0.000
259	A	370	THR	0	-0.086	-0.050	42.463	0.001	0.001	0.000	0.000	0.000	0.000
260	A	371	ILE	0	0.037	0.031	41.831	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	372	LEU	0	-0.029	-0.033	44.713	0.000	0.000	0.000	0.000	0.000	0.000
262	A	373	TYR	0	0.026	0.006	41.707	0.000	0.000	0.000	0.000	0.000	0.000
263	A	374	GLN	0	0.006	-0.003	44.322	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	375	GLY	0	0.012	0.007	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	376	ARG	1	0.951	0.985	40.457	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	377	LYS	1	0.984	0.997	43.256	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	378	TYR	0	-0.023	-0.014	37.586	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	379	LYS	1	0.885	0.955	37.743	-0.023	-0.023	0.000	0.000	0.000	0.000
269	A	380	ALA	0	-0.003	0.001	37.962	0.002	0.002	0.000	0.000	0.000	0.000
270	A	381	TYR	0	0.000	0.000	31.431	0.000	0.000	0.000	0.000	0.000	0.000
271	A	382	ARG	1	0.970	0.960	36.864	-0.030	-0.030	0.000	0.000	0.000	0.000
272	A	383	GLY	0	0.014	0.031	33.973	0.000	0.000	0.000	0.000	0.000	0.000
273	A	384	MET	0	-0.044	-0.010	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	410	GLY	0	0.056	0.030	34.967	0.000	0.000	0.000	0.000	0.000	0.000
275	A	411	ILE	0	-0.099	-0.051	30.816	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	412	GLU	-1	-0.886	-0.957	34.216	0.027	0.027	0.000	0.000	0.000	0.000
277	A	413	GLY	0	-0.005	-0.017	34.685	0.002	0.002	0.000	0.000	0.000	0.000
278	A	414	MET	0	-0.020	-0.007	35.054	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	415	VAL	0	-0.045	0.007	32.424	0.001	0.001	0.000	0.000	0.000	0.000
280	A	416	PRO	0	0.004	-0.011	34.011	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	417	TYR	0	0.006	-0.001	36.632	0.001	0.001	0.000	0.000	0.000	0.000
282	A	418	LYS	1	0.817	0.928	32.517	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	419	GLY	0	0.044	0.033	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	420	THR	0	-0.011	0.011	40.718	0.002	0.002	0.000	0.000	0.000	0.000
285	A	421	VAL	0	0.029	-0.012	37.775	0.000	0.000	0.000	0.000	0.000	0.000
286	A	422	LYS	1	0.991	1.000	38.574	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	423	ASP	-1	-0.855	-0.936	40.237	0.010	0.010	0.000	0.000	0.000	0.000
288	A	424	VAL	0	-0.026	-0.014	34.332	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	425	VAL	0	0.000	-0.001	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	426	HIS	0	0.029	0.029	36.124	0.000	0.000	0.000	0.000	0.000	0.000
291	A	427	GLN	0	0.007	0.000	32.285	0.000	0.000	0.000	0.000	0.000	0.000
292	A	428	LEU	0	-0.025	-0.017	30.212	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	429	VAL	0	-0.005	-0.005	32.523	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	430	GLY	0	0.013	0.008	34.985	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	431	GLY	0	-0.055	-0.034	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	432	LEU	0	0.001	-0.003	29.426	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	433	ARG	1	0.880	0.922	31.703	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	434	SER	0	-0.012	0.000	33.822	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	435	GLY	0	0.025	0.009	29.963	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	436	MET	0	-0.026	-0.015	30.737	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	437	GLY	0	0.017	0.009	32.198	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	438	TYR	0	-0.055	-0.027	31.037	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	439	ILE	0	0.019	0.022	27.285	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	440	GLY	0	0.020	0.020	31.139	0.001	0.001	0.000	0.000	0.000	0.000
305	A	441	ALA	0	-0.074	-0.029	31.316	0.002	0.002	0.000	0.000	0.000	0.000
306	A	442	ARG	1	0.981	0.971	33.405	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	443	THR	0	0.018	0.022	34.251	0.002	0.002	0.000	0.000	0.000	0.000
308	A	444	ILE	0	0.082	0.025	28.844	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	445	LYS	1	0.955	0.990	29.393	-0.026	-0.026	0.000	0.000	0.000	0.000
310	A	446	GLU	-1	-0.822	-0.926	29.828	0.004	0.004	0.000	0.000	0.000	0.000
311	A	447	LEU	0	-0.052	-0.024	26.987	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	448	GLN	0	-0.062	-0.039	25.268	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	449	GLU	-1	-0.944	-0.970	25.446	0.015	0.015	0.000	0.000	0.000	0.000
314	A	450	LYS	1	0.838	0.924	27.723	0.001	0.001	0.000	0.000	0.000	0.000
315	A	451	ALA	0	-0.019	0.009	23.291	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	452	VAL	0	0.045	0.036	22.976	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	453	PHE	0	-0.021	-0.021	18.749	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	454	VAL	0	0.001	0.002	19.210	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	455	LYS	1	0.947	0.977	11.445	0.467	0.467	0.000	0.000	0.000	0.000
320	A	456	ILE	0	-0.024	-0.011	16.877	0.002	0.002	0.000	0.000	0.000	0.000
321	A	457	THR	0	-0.009	-0.005	16.377	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)